tert-butyl N-[1-[[2-(benzylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-butylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C31H41N3O4S — CID 18030029

About tert-butyl N-[1-[[2-(benzylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-butylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(benzylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-butylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18030029) has the molecular formula C31H41N3O4S and a molecular weight of 551.75 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-butylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(benzylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-butylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18030029
• Molecular Formula: C31H41N3O4S
• Molecular Weight: 551.75 g/mol
• Exact Mass: 551.28
• IUPAC Name: tert-butyl N-[1-[[2-(benzylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-butylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)NCc1ccccc1)N(CCCC)C(=O)C(CCSC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H41N3O4S/c1-7-9-20-34(29(36)26(19-21-39-6)33-30(37)38-31(3,4)5)27(25-18-14-13-17-24(25)8-2)28(35)32-22-23-15-11-10-12-16-23/h2,10-18,26-27H,7,9,19-22H2,1,3-6H3,(H,32,35)(H,33,37)
• InChIKey: GGHLGQUANVBILU-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.75
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-butylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-butylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18030029) is tert-butyl N-[1-[[2-(benzylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-butylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(benzylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-butylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-butylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)NCc1ccccc1)N(CCCC)C(=O)C(CCSC)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[[2-(benzylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-butylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is GGHLGQUANVBILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O4S/c1-7-9-20-34(29(36)26(19-21-39-6)33-30(37)38-31(3,4)5)27(25-18-14-13-17-24(25)8-2)28(35)32-22-23-15-11-10-12-16-23/h2,10-18,26-27H,7,9,19-22H2,1,3-6H3,(H,32,35)(H,33,37).

What are the key properties of tert-butyl N-[1-[[2-(benzylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-butylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[[2-(benzylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-butylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 551.75 g/mol, XLogP of 5.30, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(benzylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-butylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18030029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).